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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -644.138178 |
| Energy at 298.15K | |
| HF Energy | -643.831182 |
| Nuclear repulsion energy | 272.954181 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3490 | 3359 | 30.49 | |||
| 2 | A' | 3205 | 3084 | 0.09 | |||
| 3 | A' | 3086 | 2969 | 0.27 | |||
| 4 | A' | 1569 | 1510 | 30.07 | |||
| 5 | A' | 1435 | 1381 | 5.53 | |||
| 6 | A' | 1323 | 1273 | 8.50 | |||
| 7 | A' | 1077 | 1036 | 158.59 | |||
| 8 | A' | 972 | 935 | 17.39 | |||
| 9 | A' | 879 | 845 | 68.02 | |||
| 10 | A' | 719 | 692 | 107.54 | |||
| 11 | A' | 675 | 650 | 96.54 | |||
| 12 | A' | 467 | 449 | 45.04 | |||
| 13 | A' | 438 | 422 | 10.56 | |||
| 14 | A' | 280 | 269 | 5.26 | |||
| 15 | A" | 3602 | 3467 | 45.33 | |||
| 16 | A" | 3212 | 3091 | 0.09 | |||
| 17 | A" | 1436 | 1381 | 2.70 | |||
| 18 | A" | 1275 | 1227 | 223.64 | |||
| 19 | A" | 1090 | 1049 | 16.40 | |||
| 20 | A" | 958 | 921 | 0.39 | |||
| 21 | A" | 369 | 355 | 0.00 | |||
| 22 | A" | 312 | 300 | 3.04 | |||
| 23 | A" | 204 | 196 | 7.60 | |||
| 24 | A" | 172 | 166 | 30.97 |
| A | B | C |
|---|---|---|
| 0.15053 | 0.14140 | 0.13852 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.693 | -0.047 | 0.000 |
| S2 | 0.103 | -0.136 | 0.000 |
| N3 | 0.538 | 1.520 | 0.000 |
| O4 | 0.538 | -0.715 | 1.301 |
| O5 | 0.538 | -0.715 | -1.301 |
| H6 | -2.047 | -1.083 | 0.000 |
| H7 | -2.003 | 0.481 | 0.906 |
| H8 | -2.003 | 0.481 | -0.906 |
| H9 | 1.097 | 1.691 | 0.835 |
| H10 | 1.097 | 1.691 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7983 | 2.7260 | 2.6671 | 2.6671 | 1.0949 | 1.0938 | 1.0938 | 3.3911 | 3.3911 | S2 | 1.7983 | 1.7125 | 1.4887 | 1.4887 | 2.3491 | 2.3749 | 2.3749 | 2.2412 | 2.2412 | N3 | 2.7260 | 1.7125 | 2.5860 | 2.5860 | 3.6682 | 2.8910 | 2.8910 | 1.0196 | 1.0196 | O4 | 2.6671 | 1.4887 | 2.5860 | 2.6027 | 2.9167 | 2.8357 | 3.5719 | 2.5129 | 3.2654 | O5 | 2.6671 | 1.4887 | 2.5860 | 2.6027 | 2.9167 | 3.5719 | 2.8357 | 3.2654 | 2.5129 | H6 | 1.0949 | 2.3491 | 3.6682 | 2.9167 | 2.9167 | 1.8083 | 1.8083 | 4.2747 | 4.2747 | H7 | 1.0938 | 2.3749 | 2.8910 | 2.8357 | 3.5719 | 1.8083 | 1.8125 | 3.3286 | 3.7560 | H8 | 1.0938 | 2.3749 | 2.8910 | 3.5719 | 2.8357 | 1.8083 | 1.8125 | 3.7560 | 3.3286 | H9 | 3.3911 | 2.2412 | 1.0196 | 2.5129 | 3.2654 | 4.2747 | 3.3286 | 3.7560 | 1.6706 | H10 | 3.3911 | 2.2412 | 1.0196 | 3.2654 | 2.5129 | 4.2747 | 3.7560 | 3.3286 | 1.6706 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.846 | C1 | S2 | O4 | 108.098 | |
| C1 | S2 | O5 | 108.098 | S2 | C1 | H6 | 106.003 | |
| S2 | C1 | H7 | 107.909 | S2 | C1 | H8 | 107.909 | |
| S2 | N3 | H9 | 107.510 | S2 | N3 | H10 | 107.510 | |
| N3 | S2 | O4 | 107.555 | N3 | S2 | O5 | 107.555 | |
| O4 | S2 | O5 | 121.886 | H6 | C1 | H7 | 111.416 | |
| H6 | C1 | H8 | 111.416 | H7 | C1 | H8 | 111.885 | |
| H9 | N3 | H10 | 110.023 |